logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC01461962

 MMsINC code: MMs00866339
Type: Neutral
Formula: C20H19NO2
SMILES:   OC(=O)c1ccc(cc1)C1Nc2c(C3C1CC=C3)cccc2C
InChI:   InChI=1/C20H19NO2/c1-12-4-2-6-16-15-5-3-7-17(15)19(21-18(12)16)13-8-10-14(11-9-13)20(22)23/h2-6,8-11,15,17,19,21H,7H2,1H3,(H,22,23)/t15-,17-,19+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=114.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -3.75045  SlogP: 4.61522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258762  Sterimol/B1: 2.13511  Sterimol/B2: 2.56311  Sterimol/B3: 6.23954
  Sterimol/B4: 7.8186  Sterimol/L: 13.0475 
 
 Surface and Volume Properties
  Accessible surface: 528.954  Positive charged surface: 321.653  Negative charged surface: 207.301  Volume: 300.125
  Hydrophobic surface: 389.187  Hydrophilic surface: 139.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00866340
CHEMDIV-ZINC01461962